N,N-dimethyl-2-[(1S,5R)-6-[(5-phenylthiophen-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

• ChemBase编号: 475703
• 分子式: C22H29N3OS
• 平均质量: 383.55016
• 单一同位素质量: 383.20313356
• SMILES: N1([C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2)Cc1sc(cc1)c1ccccc1
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(s1)c1ccccc1
• InChI: InChI=1S/C22H29N3OS/c1-23(2)22(26)16-24-12-17-8-9-19(14-24)25(13-17)15-20-10-11-21(27-20)18-6-4-3-5-7-18/h3-7,10-11,17,19H,8-9,12-16H2,1-2H3/t17-,19+/m0/s1
• InChIKey: FMLBWCMGWDIEIH-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-6-[(5-phenylthiophen-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-6-[(5-phenylthiophen-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• 别名: N,N-dimethyl-2-{(1S*,5R*)-6-[(5-phenyl-2-thienyl)methyl]-3,6-diazabicyclo[3.2.2]non-3-yl}acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.25838214
• LogD (pH = 7.4): 1.3435909
• Log P: 3.0070539
• 摩尔折射率: 111.9826 cm^3
• 极化性: 44.85963 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.58
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5