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

• ChemBase编号: 380256
• 分子式: C22H29N3OS
• 平均质量: 383.55016
• 单一同位素质量: 383.20313356
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: CC(c1sc(c(n1)C)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1)C
• InChI: InChI=1S/C22H29N3OS/c1-15(2)21-23-16(3)20(27-21)22(26)25-13-18-9-10-19(14-25)24(12-18)11-17-7-5-4-6-8-17/h4-8,15,18-19H,9-14H2,1-3H3/t18-,19-/m1/s1
• InChIKey: BEAXXPRHYFWJFW-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-benzyl-3-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-benzyl-3-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-benzyl-3-[(2-isopropyl-4-methyl-1,3-thiazol-5-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): 1.344628
• LogD (pH = 7.4): 3.0923595
• Log P: 3.7021062
• 摩尔折射率: 110.64 cm^3
• 极化性: 42.546 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: 2.85
• LOG S: -4.43
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4