9-(3-aminopropanoyl)-2-cyclopropyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 504070
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(C(=O)C(CC2(C1)CCN(C(=O)CCN)CC2)c1ccccc1)C1CC1
• Canonical SMILES: NCCC(=O)N1CCC2(CC1)CN(C1CC1)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C21H29N3O2/c22-11-8-19(25)23-12-9-21(10-13-23)14-18(16-4-2-1-3-5-16)20(26)24(15-21)17-6-7-17/h1-5,17-18H,6-15,22H2
• InChIKey: IHGROQCJDBDVRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3-aminopropanoyl)-2-cyclopropyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(3-aminopropanoyl)-2-cyclopropyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-beta-alanyl-2-cyclopropyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.177207
• LogD (pH = 7.4): -0.95446944
• Log P: 0.7568448
• 摩尔折射率: 101.3612 cm^3
• 极化性: 39.70608 Å^3
• 极化表面积: 66.64 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: 3
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.94
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 4