2-cyclopropyl-9-[2-(dimethylamino)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 788606
• 分子式: C17H29N3O2
• 平均质量: 307.43106
• 单一同位素质量: 307.22597718
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)C(N(C)C)C)CC2)C1CC1
• Canonical SMILES: CN(C(C(=O)N1CCC2(CC1)CCC(=O)N(C2)C1CC1)C)C
• InChI: InChI=1S/C17H29N3O2/c1-13(18(2)3)16(22)19-10-8-17(9-11-19)7-6-15(21)20(12-17)14-4-5-14/h13-14H,4-12H2,1-3H3
• InChIKey: LPCOEJFVAJIBQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-9-[2-(dimethylamino)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-9-[2-(dimethylamino)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-9-(N,N-dimethylalanyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.0539775
• LogD (pH = 7.4): -0.32214743
• Log P: 0.22743441
• 摩尔折射率: 86.5555 cm^3
• 极化性: 33.802547 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.63
• LOG S: -1.98
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3