2-(cyclopropylmethyl)-8-(2-methoxypyridine-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 386159
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)c1cc(ncc1)OC)CCC2)CC1CC1
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C20H27N3O3/c1-26-17-11-16(6-9-21-17)19(25)22-10-2-7-20(13-22)8-5-18(24)23(14-20)12-15-3-4-15/h6,9,11,15H,2-5,7-8,10,12-14H2,1H3
• InChIKey: ZZQORKKLOXBSQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-8-(2-methoxypyridine-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-8-(2-methoxypyridine-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-8-(2-methoxyisonicotinoyl)-2,8-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): 1.3113543
• LogD (pH = 7.4): 1.3113798
• Log P: 1.3113801
• 摩尔折射率: 98.4997 cm^3
• 极化性: 37.7697 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: 1.65
• LOG S: -3.21
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4