2-(4-chloro-1-methyl-1H-pyrrole-2-carbonyl)-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 657600
• 分子式: C18H24ClN3O2
• 平均质量: 349.85506
• 单一同位素质量: 349.1557047
• SMILES: c1(C(=O)N2CC3(C(=O)N(CC4CC4)CCC3)CC2)n(cc(c1)Cl)C
• Canonical SMILES: Clc1cn(c(c1)C(=O)N1CCC2(C1)CCCN(C2=O)CC1CC1)C
• InChI: InChI=1S/C18H24ClN3O2/c1-20-11-14(19)9-15(20)16(23)22-8-6-18(12-22)5-2-7-21(17(18)24)10-13-3-4-13/h9,11,13H,2-8,10,12H2,1H3
• InChIKey: VECSJKUFBFFWFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-1-methyl-1H-pyrrole-2-carbonyl)-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(4-chloro-1-methylpyrrole-2-carbonyl)-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(4-chloro-1-methyl-1H-pyrrol-2-yl)carbonyl]-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8313292
• LogD (pH = 7.4): 1.8313305
• Log P: 1.8313305
• 摩尔折射率: 93.8225 cm^3
• 极化性: 35.681126 Å^3
• 极化表面积: 45.55 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: 2
• 质子供体: 0
• Log P: 0.82
• LOG S: -2.45
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3