(1R,5R)-6-(cyclopropylmethyl)-3-(2-methyl-1,3-thiazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 842610
• 分子式: C16H23N3OS
• 平均质量: 305.43832
• 单一同位素质量: 305.15618337
• SMILES: c1(C(=O)N2C[C@@H]3N(CC4CC4)C[C@H](C2)CC3)nc(sc1)C
• Canonical SMILES: Cc1scc(n1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C16H23N3OS/c1-11-17-15(10-21-11)16(20)19-8-13-4-5-14(9-19)18(7-13)6-12-2-3-12/h10,12-14H,2-9H2,1H3/t13-,14-/m1/s1
• InChIKey: VOMAECPPVUFLKV-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclopropylmethyl)-3-(2-methyl-1,3-thiazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclopropylmethyl)-3-(2-methyl-1,3-thiazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-3-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4448354
• LogD (pH = 7.4): 0.23364282
• Log P: 1.6367291
• 摩尔折射率: 84.0204 cm^3
• 极化性: 32.32263 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 0.93
• LOG S: -2.22
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3