(1S,5R)-3-{9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carbonyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 760841
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: c1(c2n(c(=O)cc1OC)CCNCC2)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1C[C@@H]3CC[C@H](C1)N(C3=O)C)CCNCC2
• InChI: InChI=1S/C19H26N4O4/c1-21-13-4-3-12(18(21)25)10-22(11-13)19(26)17-14-5-6-20-7-8-23(14)16(24)9-15(17)27-2/h9,12-13,20H,3-8,10-11H2,1-2H3/t12-,13+/m0/s1
• InChIKey: ILEIFLMRRHSEKM-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carbonyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{9-methoxy-7-oxo-1H,2H,3H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carbonyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: 9-methoxy-10-{[(1S*,5R*)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-2,3,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.1575885
• LogD (pH = 7.4): -2.436869
• Log P: -1.8432189
• 摩尔折射率: 101.4363 cm^3
• 极化性: 38.23052 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.42
• LOG S: -2.88
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 2