9-methoxy-10-{2-oxa-7-azaspiro[4.5]decane-7-carbonyl}-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one

• ChemBase编号: 719756
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: c1(c2n(c(=O)cc1OC)CCNCC2)C(=O)N1CC2(COCC2)CCC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCCC3(C1)COCC3)CCNCC2
• InChI: InChI=1S/C19H27N3O4/c1-25-15-11-16(23)22-9-7-20-6-3-14(22)17(15)18(24)21-8-2-4-19(12-21)5-10-26-13-19/h11,20H,2-10,12-13H2,1H3
• InChIKey: HAKXKAULJJOELM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-10-{2-oxa-7-azaspiro[4.5]decane-7-carbonyl}-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one
• IUPAC传统名: 9-methoxy-10-{2-oxa-7-azaspiro[4.5]decane-7-carbonyl}-1H,2H,3H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• 别名: 9-methoxy-10-(2-oxa-7-azaspiro[4.5]dec-7-ylcarbonyl)-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): -3.4330974
• LogD (pH = 7.4): -1.7123764
• Log P: -1.1187264
• 摩尔折射率: 99.6976 cm^3
• 极化性: 37.690517 Å^3
• 极化表面积: 71.11 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: 0.35
• LOG S: -2.51
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 2