9-methoxy-10-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one

• ChemBase编号: 685325
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)C)c2n(c(=O)cc1OC)CCNCC2
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1C[C@H]3CC[C@@H]1CN(C3)C)CCNCC2
• InChI: InChI=1S/C19H28N4O3/c1-21-10-13-3-4-14(12-21)23(11-13)19(25)18-15-5-6-20-7-8-22(15)17(24)9-16(18)26-2/h9,13-14,20H,3-8,10-12H2,1-2H3/t13-,14+/m0/s1
• InChIKey: VRWGTDWMQRCIIE-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-10-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one
• IUPAC传统名: 9-methoxy-10-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H,2H,3H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• 别名: 9-methoxy-10-{[(1S*,5R*)-3-methyl-3,6-diazabicyclo[3.2.2]non-6-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): -6.3840537
• LogD (pH = 7.4): -2.9143648
• Log P: -1.1836829
• 摩尔折射率: 101.7631 cm^3
• 极化性: 38.50412 Å^3
• 极化表面积: 65.12 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: 0.56
• LOG S: -2.31
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 2