7-(cyclopropylmethyl)-2-[2-(methylamino)pyridine-4-carbonyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 467491
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)c2cc(ncc2)NC)CC1
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C19H26N4O2/c1-20-16-11-15(5-8-21-16)17(24)23-10-7-19(13-23)6-2-9-22(18(19)25)12-14-3-4-14/h5,8,11,14H,2-4,6-7,9-10,12-13H2,1H3,(H,20,21)
• InChIKey: VETAZUWZWREHMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-[2-(methylamino)pyridine-4-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-[2-(methylamino)pyridine-4-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[2-(methylamino)isonicotinoyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.76437694
• LogD (pH = 7.4): 0.8520381
• Log P: 0.8532878
• 摩尔折射率: 97.8351 cm^3
• 极化性: 36.382294 Å^3
• 极化表面积: 65.54 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: 1
• Log P: 0.84
• LOG S: -2.41
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4