9-(cyclopropylmethyl)-4-(4,6-dimethylpyridine-3-carbonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 598691
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: C(=O)(c1c(cc(nc1)C)C)N1CC2(N(CC1)C)CCN(C(=O)CC2)CC1CC1
• Canonical SMILES: Cc1ncc(c(c1)C)C(=O)N1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C
• InChI: InChI=1S/C22H32N4O2/c1-16-12-17(2)23-13-19(16)21(28)26-11-10-24(3)22(15-26)7-6-20(27)25(9-8-22)14-18-4-5-18/h12-13,18H,4-11,14-15H2,1-3H3
• InChIKey: WSFZRRAOGHSWJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-4-(4,6-dimethylpyridine-3-carbonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-4-(4,6-dimethylpyridine-3-carbonyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-4-[(4,6-dimethylpyridin-3-yl)carbonyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3383485
• LogD (pH = 7.4): 0.46197307
• Log P: 0.84209156
• 摩尔折射率: 110.0085 cm^3
• 极化性: 42.12662 Å^3
• 极化表面积: 56.75 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: 1.36
• LOG S: -3.17
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3