2-cyclopropyl-9-[5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 552805
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C1(C(=O)N2CCC3(CN(C(=O)CC3)C3CC3)CC2)CN(C(=O)C1)CC=C
• Canonical SMILES: C=CCN1CC(CC1=O)C(=O)N1CCC2(CC1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C20H29N3O3/c1-2-9-22-13-15(12-18(22)25)19(26)21-10-7-20(8-11-21)6-5-17(24)23(14-20)16-3-4-16/h2,15-16H,1,3-14H2
• InChIKey: LXDBEJVXFKADMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-9-[5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-9-[5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(1-allyl-5-oxo-3-pyrrolidinyl)carbonyl]-2-cyclopropyl-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): -0.2555146
• LogD (pH = 7.4): -0.25551406
• Log P: -0.25551403
• 摩尔折射率: 98.3921 cm^3
• 极化性: 38.059902 Å^3
• 极化表面积: 60.93 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: 0
• Log P: 0.38
• LOG S: -2.15
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4