1-methyl-8-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-3-phenyl-1,8-diazaspiro[4.5]decane

• ChemBase编号: 736736
• 分子式: C19H26N4S
• 平均质量: 342.50154
• 单一同位素质量: 342.18781785
• SMILES: c1(nnc(s1)C)CN1CCC2(N(CC(C2)c2ccccc2)C)CC1
• Canonical SMILES: Cc1nnc(s1)CN1CCC2(CC1)CC(CN2C)c1ccccc1
• InChI: InChI=1S/C19H26N4S/c1-15-20-21-18(24-15)14-23-10-8-19(9-11-23)12-17(13-22(19)2)16-6-4-3-5-7-16/h3-7,17H,8-14H2,1-2H3
• InChIKey: LYYHUCRRAKVTEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-3-phenyl-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 1-methyl-8-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-3-phenyl-1,8-diazaspiro[4.5]decane
• 别名: 1-methyl-8-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-3-phenyl-1,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9847634
• LogD (pH = 7.4): -1.008245
• Log P: 1.741069
• 摩尔折射率: 101.1479 cm^3
• 极化性: 38.52841 Å^3
• 极化表面积: 32.26 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: 2.67
• LOG S: -2.97
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3