7-(cyclopropylmethyl)-2-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 832996
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c1(C(=O)N2CC3(C(=O)N(CC4CC4)CCC3)CC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C22H29N3O3/c1-28-19-17(12-16-4-2-5-18(16)23-19)20(26)25-11-9-22(14-25)8-3-10-24(21(22)27)13-15-6-7-15/h12,15H,2-11,13-14H2,1H3
• InChIKey: KHNAGLNJDNHDRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1039066
• LogD (pH = 7.4): 2.1044333
• Log P: 2.10444
• 摩尔折射率: 106.5619 cm^3
• 极化性: 40.572083 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.97
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4