2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-1-[7-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one

• ChemBase编号: 585778
• 分子式: C25H33N5O2S
• 平均质量: 467.62682
• 单一同位素质量: 467.23549632
• SMILES: C1(=S)N[C@H](CC(=O)N2Cc3c(OCC2)ccc(c3)CN(CCc2ncccc2)C)C[C@H](N1)C
• Canonical SMILES: CN(Cc1ccc2c(c1)CN(CCO2)C(=O)C[C@@H]1C[C@@H](C)NC(=S)N1)CCc1ccccn1
• InChI: InChI=1S/C25H33N5O2S/c1-18-13-22(28-25(33)27-18)15-24(31)30-11-12-32-23-7-6-19(14-20(23)17-30)16-29(2)10-8-21-5-3-4-9-26-21/h3-7,9,14,18,22H,8,10-13,15-17H2,1-2H3,(H2,27,28,33)/t18-,22+/m1/s1
• InChIKey: RCIWBEWAZKLNQC-GCJKJVERSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-1-[7-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one
• IUPAC传统名: 2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-1-[7-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• 别名: (4R*,6S*)-4-methyl-6-{2-[7-({methyl[2-(2-pyridinyl)ethyl]amino}methyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-2-oxoethyl}tetrahydro-2(1H)-pyrimidinethione

理论计算性质

JChem

• Acid pKa: 14.201372
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2625585
• LogD (pH = 7.4): 0.40580773
• Log P: 1.8555293
• 摩尔折射率: 134.5943 cm^3
• 极化性: 52.3856 Å^3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.94
• LOG S: -5.25
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 7