2-[8-(cyclopropylmethyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]pyridine-4-carboxamide

• ChemBase编号: 416072
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: N1(C(=O)CCC2(C1)CN(c1cc(C(=O)N)ccn1)CCC2)CC1CC1
• Canonical SMILES: O=C1CCC2(CN1CC1CC1)CCCN(C2)c1nccc(c1)C(=O)N
• InChI: InChI=1S/C19H26N4O2/c20-18(25)15-5-8-21-16(10-15)22-9-1-6-19(12-22)7-4-17(24)23(13-19)11-14-2-3-14/h5,8,10,14H,1-4,6-7,9,11-13H2,(H2,20,25)
• InChIKey: ZRQFNMSRUJHVTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[8-(cyclopropylmethyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]pyridine-4-carboxamide
• IUPAC传统名: 2-[8-(cyclopropylmethyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]pyridine-4-carboxamide
• 别名: 2-[8-(cyclopropylmethyl)-9-oxo-2,8-diazaspiro[5.5]undec-2-yl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.8557
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0631361
• LogD (pH = 7.4): 1.128833
• Log P: 1.1297431
• 摩尔折射率: 96.6717 cm^3
• 极化性: 36.38187 Å^3
• 极化表面积: 79.53 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: 1.21
• LOG S: -2.73
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 4