9-(cyclopropylmethyl)-4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 473069
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: n1c(onc1CC)CN1CC2(N(CC1)C)CCN(C(=O)CC2)CC1CC1
• Canonical SMILES: CCc1noc(n1)CN1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C
• InChI: InChI=1S/C19H31N5O2/c1-3-16-20-17(26-21-16)13-23-11-10-22(2)19(14-23)7-6-18(25)24(9-8-19)12-15-4-5-15/h15H,3-14H2,1-2H3
• InChIKey: NGSGQUSYVNVOKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-methyl-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): -1.6549304
• LogD (pH = 7.4): 0.13686411
• Log P: 1.0676914
• 摩尔折射率: 101.398 cm^3
• 极化性: 38.755615 Å^3
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.21
• LOG S: -2.87
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 5