9-(5-chloropyridine-3-carbonyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 653272
• 分子式: C20H26ClN3O3
• 平均质量: 391.89174
• 单一同位素质量: 391.16626939
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1cc(Cl)cnc1)CC2)CC1OCCC1
• Canonical SMILES: Clc1cncc(c1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1
• InChI: InChI=1S/C20H26ClN3O3/c21-16-10-15(11-22-12-16)19(26)23-7-5-20(6-8-23)4-3-18(25)24(14-20)13-17-2-1-9-27-17/h10-12,17H,1-9,13-14H2
• InChIKey: BMBCDSKRLWPGSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5-chloropyridine-3-carbonyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(5-chloropyridine-3-carbonyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(5-chloropyridin-3-yl)carbonyl]-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.96066505
• LogD (pH = 7.4): 0.9607419
• Log P: 0.9607429
• 摩尔折射率: 102.9945 cm^3
• 极化性: 39.706055 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 0.52
• LOG S: -2.5
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3