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

• ChemBase编号: 334825
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: N1(c2ncccn2)CC2(N(CC1)C)CCN(C(=O)CC2)CC1CC1
• Canonical SMILES: O=C1CCC2(CCN1CC1CC1)CN(CCN2C)c1ncccn1
• InChI: InChI=1S/C18H27N5O/c1-21-11-12-23(17-19-8-2-9-20-17)14-18(21)6-5-16(24)22(10-7-18)13-15-3-4-15/h2,8-9,15H,3-7,10-14H2,1H3
• InChIKey: WIENZKRCJTVCEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-1-methyl-4-(pyrimidin-2-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-1-methyl-4-(pyrimidin-2-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-1-methyl-4-pyrimidin-2-yl-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): -1.5263757
• LogD (pH = 7.4): 0.2419436
• Log P: 0.98029953
• 摩尔折射率: 94.6998 cm^3
• 极化性: 36.01235 Å^3
• 极化表面积: 52.57 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: 4
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.5
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3