2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-1-[7-(morpholin-4-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one

• ChemBase编号: 370350
• 分子式: C21H30N4O3S
• 平均质量: 418.5529
• 单一同位素质量: 418.20386184
• SMILES: C1(=S)N[C@H](CC(=O)N2Cc3c(OCC2)ccc(c3)CN2CCOCC2)C[C@H](N1)C
• Canonical SMILES: C[C@@H]1C[C@H](NC(=S)N1)CC(=O)N1CCOc2c(C1)cc(cc2)CN1CCOCC1
• InChI: InChI=1S/C21H30N4O3S/c1-15-10-18(23-21(29)22-15)12-20(26)25-6-9-28-19-3-2-16(11-17(19)14-25)13-24-4-7-27-8-5-24/h2-3,11,15,18H,4-10,12-14H2,1H3,(H2,22,23,29)/t15-,18+/m1/s1
• InChIKey: PMVXGTZQFHMVAP-QAPCUYQASA-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-(morpholin-4-ylmethyl)-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-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• 别名: (4R*,6S*)-4-methyl-6-{2-[7-(4-morpholinylmethyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-2-oxoethyl}tetrahydro-2(1H)-pyrimidinethione

理论计算性质

JChem

• Acid pKa: 14.20137
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.21933737
• LogD (pH = 7.4): 0.7613574
• Log P: 0.81174356
• 摩尔折射率: 117.0359 cm^3
• 极化性: 45.571693 Å^3
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.25
• LOG S: -3.42
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 4