2-cyclopentyl-8-[4-(methylamino)pyrimidin-2-yl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 556760
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: c1(nc(ccn1)NC)N1CC2(CN(C(=O)CC2)C2CCCC2)CCC1
• Canonical SMILES: CNc1ccnc(n1)N1CCCC2(C1)CCC(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C19H29N5O/c1-20-16-8-11-21-18(22-16)23-12-4-9-19(13-23)10-7-17(25)24(14-19)15-5-2-3-6-15/h8,11,15H,2-7,9-10,12-14H2,1H3,(H,20,21,22)
• InChIKey: ZHNZKCOYOMCPRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-8-[4-(methylamino)pyrimidin-2-yl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-8-[4-(methylamino)pyrimidin-2-yl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-8-[4-(methylamino)-2-pyrimidinyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.072207
• LogD (pH = 7.4): 2.1410475
• Log P: 2.2989538
• 摩尔折射率: 101.0255 cm^3
• 极化性: 37.464504 Å^3
• 极化表面积: 61.36 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: 3
• 质子供体: 1
• Log P: 3.77
• LOG S: -4.92
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3