7-(cyclopropylmethyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 641998
• 分子式: C20H29N3OS
• 平均质量: 359.52876
• 单一同位素质量: 359.20313356
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(Cc2nc3c(s2)CCCC3)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)Cc1nc2c(s1)CCCC2)CC1CC1
• InChI: InChI=1S/C20H29N3OS/c24-19-20(8-3-10-23(19)12-15-6-7-15)9-11-22(14-20)13-18-21-16-4-1-2-5-17(16)25-18/h15H,1-14H2
• InChIKey: CPBCSHDSJONAKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.0050003137
• LogD (pH = 7.4): 1.7524523
• Log P: 2.8376977
• 摩尔折射率: 100.6875 cm^3
• 极化性: 39.069134 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 3.02
• LOG S: -3.33
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4