2-cyclopropyl-9-(2,6-dimethoxypyridine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 692020
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)C3CC3)CC2)c(nc(cc1)OC)OC
• Canonical SMILES: COc1nc(OC)ccc1C(=O)N1CCC2(CC1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C20H27N3O4/c1-26-16-6-5-15(18(21-16)27-2)19(25)22-11-9-20(10-12-22)8-7-17(24)23(13-20)14-3-4-14/h5-6,14H,3-4,7-13H2,1-2H3
• InChIKey: AKOFIGGPGYUNIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-9-(2,6-dimethoxypyridine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-9-(2,6-dimethoxypyridine-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-9-[(2,6-dimethoxypyridin-3-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2772429
• LogD (pH = 7.4): 1.2772462
• Log P: 1.2772462
• 摩尔折射率: 100.6996 cm^3
• 极化性: 38.47999 Å^3
• 极化表面积: 71.97 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: 0
• Log P: 1.88
• LOG S: -3.53
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 4