9-(cyclopropylmethyl)-1-methyl-4-(pyrimidin-2-ylmethyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 532915
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: N1(C(=O)CCC2(N(CCN(C2)Cc2ncccn2)C)CC1)CC1CC1
• Canonical SMILES: O=C1CCC2(CCN1CC1CC1)CN(CCN2C)Cc1ncccn1
• InChI: InChI=1S/C19H29N5O/c1-22-11-12-23(14-17-20-8-2-9-21-17)15-19(22)6-5-18(25)24(10-7-19)13-16-3-4-16/h2,8-9,16H,3-7,10-15H2,1H3
• InChIKey: IVXJJLZRICUSFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-1-methyl-4-(pyrimidin-2-ylmethyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-1-methyl-4-(pyrimidin-2-ylmethyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-1-methyl-4-(pyrimidin-2-ylmethyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.427432
• LogD (pH = 7.4): -0.6452197
• Log P: 0.45980462
• 摩尔折射率: 98.3786 cm^3
• 极化性: 38.235645 Å^3
• 极化表面积: 52.57 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: 5
• 质子供体: 0
• Log P: 0.86
• LOG S: -2.44
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4