2-{9-[(3-methoxyphenyl)carbamoyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetic acid

• ChemBase编号: 664996
• 分子式: C19H25N3O5
• 平均质量: 375.4189
• 单一同位素质量: 375.17942092
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Nc1cc(OC)ccc1)CC2)CC(=O)O
• Canonical SMILES: COc1cccc(c1)NC(=O)N1CCC2(CC1)CCC(=O)N(C2)CC(=O)O
• InChI: InChI=1S/C19H25N3O5/c1-27-15-4-2-3-14(11-15)20-18(26)21-9-7-19(8-10-21)6-5-16(23)22(13-19)12-17(24)25/h2-4,11H,5-10,12-13H2,1H3,(H,20,26)(H,24,25)
• InChIKey: ZGDKCWVNFVWOPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{9-[(3-methoxyphenyl)carbamoyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetic acid
• IUPAC传统名: {9-[(3-methoxyphenyl)carbamoyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetic acid
• 别名: (9-{[(3-methoxyphenyl)amino]carbonyl}-3-oxo-2,9-diazaspiro[5.5]undec-2-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.8126636
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1603518
• LogD (pH = 7.4): -2.726906
• Log P: 0.52961814
• 摩尔折射率: 99.101 cm^3
• 极化性: 37.62404 Å^3
• 极化表面积: 99.18 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: 5
• 质子供体: 2
• Log P: 1.16
• LOG S: -2.93
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 4