7-(cyclopropylmethyl)-2-(2-methoxypyridine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 670826
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)c2c(nccc2)OC)CC1
• Canonical SMILES: COc1ncccc1C(=O)N1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C19H25N3O3/c1-25-16-15(4-2-9-20-16)17(23)22-11-8-19(13-22)7-3-10-21(18(19)24)12-14-5-6-14/h2,4,9,14H,3,5-8,10-13H2,1H3
• InChIKey: NQBLOSVMAVGPPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-(2-methoxypyridine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-(2-methoxypyridine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[(2-methoxy-3-pyridinyl)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): 1.2227732
• LogD (pH = 7.4): 1.2228376
• Log P: 1.2228384
• 摩尔折射率: 94.1045 cm^3
• 极化性: 35.936535 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: 1.26
• LOG S: -3.41
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3