[9-(cyclopropylmethyl)-3-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-3,9-diazaspiro[5.5]undecan-1-yl]methanol

• ChemBase编号: 376574
• 分子式: C20H34N4OS
• 平均质量: 378.57516
• 单一同位素质量: 378.24533273
• SMILES: c1(ncc(s1)CN1CC(C2(CC1)CCN(CC1CC1)CC2)CO)N(C)C
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)CC1CC1)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C20H34N4OS/c1-22(2)19-21-11-18(26-19)14-24-10-7-20(17(13-24)15-25)5-8-23(9-6-20)12-16-3-4-16/h11,16-17,25H,3-10,12-15H2,1-2H3
• InChIKey: PQGPUYHNNSLFFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [9-(cyclopropylmethyl)-3-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-3,9-diazaspiro[5.5]undecan-1-yl]methanol
• IUPAC传统名: [9-(cyclopropylmethyl)-3-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-3,9-diazaspiro[5.5]undecan-1-yl]methanol
• 别名: (9-(cyclopropylmethyl)-3-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-3,9-diazaspiro[5.5]undec-1-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.413727
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.3902907
• LogD (pH = 7.4): -1.331006
• Log P: 1.9291329
• 摩尔折射率: 109.4292 cm^3
• 极化性: 42.026688 Å^3
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.77
• LOG S: -1.61
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 6