9-(cyclopropylmethyl)-1-methyl-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 442042
• 分子式: C19H30N4OS
• 平均质量: 362.5327
• 单一同位素质量: 362.2140326
• SMILES: c1(c(ncs1)C)CN1CC2(N(CC1)C)CCN(C(=O)CC2)CC1CC1
• Canonical SMILES: O=C1CCC2(CCN1CC1CC1)CN(CCN2C)Cc1scnc1C
• InChI: InChI=1S/C19H30N4OS/c1-15-17(25-14-20-15)12-22-10-9-21(2)19(13-22)6-5-18(24)23(8-7-19)11-16-3-4-16/h14,16H,3-13H2,1-2H3
• InChIKey: USKDGCZTSPMBAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-1-methyl-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-1-methyl-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-1-methyl-4-[(4-methyl-1,3-thiazol-5-yl)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): -1.9140445
• LogD (pH = 7.4): -0.16552961
• Log P: 0.98097914
• 摩尔折射率: 101.7876 cm^3
• 极化性: 39.561813 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: 0.86
• LOG S: -2.58
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4