9-(cyclopropylmethyl)-1-methyl-4-(1,3-thiazol-4-ylmethyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 570073
• 分子式: C18H28N4OS
• 平均质量: 348.50612
• 单一同位素质量: 348.19838254
• SMILES: N1(C(=O)CCC2(N(CCN(C2)Cc2ncsc2)C)CC1)CC1CC1
• Canonical SMILES: O=C1CCC2(CCN1CC1CC1)CN(CCN2C)Cc1ncsc1
• InChI: InChI=1S/C18H28N4OS/c1-20-8-9-21(11-16-12-24-14-19-16)13-18(20)5-4-17(23)22(7-6-18)10-15-2-3-15/h12,14-15H,2-11,13H2,1H3
• InChIKey: HNGVJQRWHZKIMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-1-methyl-4-(1,3-thiazol-4-ylmethyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-1-methyl-4-(1,3-thiazol-4-ylmethyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-1-methyl-4-(1,3-thiazol-4-ylmethyl)-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): -2.0760684
• LogD (pH = 7.4): -0.32449114
• Log P: 0.79864144
• 摩尔折射率: 96.8898 cm^3
• 极化性: 37.804188 Å^3
• 极化表面积: 39.68 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: 4
• 质子供体: 0
• Log P: 0.4
• LOG S: -2.08
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4